3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid

Base Information

• Chemical Name: 3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid
• CAS No.: 28077-41-0
• Molecular Formula: C11H9 N O2 S
• Molecular Weight: 219.26
• Hs Code.: 2934100090
• European Community (EC) Number: 630-260-6
• DSSTox Substance ID: DTXSID50380127
• Wikidata: Q82170194
• Mol file: 28077-41-0.mol

Synonyms:28077-41-0;3-(2-methyl-1,3-thiazol-4-yl)benzoic acid;3-(2-Methylthiazol-4-yl)benzoic acid;SDCCGMLS-0066017.P001;Benzoic acid,3-(2-methyl-4-thiazolyl)-;Oprea1_697447;SCHEMBL601034;DTXSID50380127;MFCD02682065;3-(2-Methylthiazol-4-yl)benzoicacid;AKOS009157504;PS-4295;CS-0206952;FT-0613568;EN300-95503;J-510535;3-(2-methyl-1,3-thiazol-4-yl)benzoic acid, AldrichCPR;Z1095337528

Chemical Property of 3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid

Chemical Property:

• Vapor Pressure: 3.42E-08mmHg at 25°C
• Melting Point: 200℃
• Boiling Point: 431°Cat760mmHg
• Flash Point: 214.4°C
• PSA: 78.43000
• Density: 1.319g/cm³
• LogP: 2.81670
• Storage Temp.: 2-8°C
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 219.03539970
• Heavy Atom Count: 15
• Complexity: 247

Purity/Quality:

98%min ^*data from raw suppliers

3-(2-Methyl-1,3-thiazol-4-yl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC(=CS1)C2=CC(=CC=C2)C(=O)O

Technology Process of 3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid

There total 1 articles about 3-(2-Methyl-1,3-thiazol-4-yl)benzoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

→ 3-(2-methyl thiazol-4-yl)-benzoic acid (28077-41-0)

Guidance literature:

3-(α-Bromacetyl)benzoesaeure;

Reference yield: 79.0%

4-(4-aminophenyl)-N-(3-(dimethylamino)propyl)-1-methyl-1H-pyrrole-2-carboxamide (1187065-42-4) + 3-(2-methyl thiazol-4-yl)-benzoic acid (28077-41-0) → 4-(4-(3-(2-methylthiazol-4-yl)benzamido)phenyl)-N-(3-(dimethylamino)propyl)-1-methyl-1H-pyrrole-2-carboxamide (1428305-91-2)

Guidance literature:

4-(4-aminophenyl)-N-(3-(dimethylamino)propyl)-1-methyl-1H-pyrrole-2-carboxamide; With 1-hydroxy-7-aza-benzotriazole; N-ethyl-N,N-diisopropylamine; HATU; In N,N-dimethyl-formamide; at -5 ℃; for 0.25h; Inert atmosphere;

3-(2-methyl thiazol-4-yl)-benzoic acid; In N,N-dimethyl-formamide; for 3h; Inert atmosphere;

DOI:10.1021/jm301882a

Reference yield:

N,O-dimethylhydroxylamine*hydrochloride (6638-79-5) + 3-(2-methyl thiazol-4-yl)-benzoic acid (28077-41-0) → N-methoxy-N-methyl-3-(2-methyl-thiazol-4-yl)-benzamide

Guidance literature:

3-(2-methyl thiazol-4-yl)-benzoic acid; With 2-chloro-4,6-dimethoxy-1 ,3,5-triazine; N-ethyl-N,N-diisopropylamine; In tetrahydrofuran; for 1h;

N,O-dimethylhydroxylamine*hydrochloride; In tetrahydrofuran; at 20 ℃; for 16h;

Downstream raw materials:

4-(4-(3-(2-methylthiazol-4-yl)benzamido)phenyl)-N-(3-(dimethylamino)propyl)-1-methyl-1H-pyrrole-2-carboxamide

C₂₃H₂₂ClN₃O₂S